GENERAL INFO

Title: 000080344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.939841905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0982 0.1337 1.5102 2.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0911 -53.4322 -50.8346 0.1168 1.5174 0.2566

JOB |

Energies

Energy Value Units
SCF Done: -561.939814713 Eh
Zero-point correction 0.155531 Eh
Thermal correction to Energy 0.166301 Eh
Thermal correction to Enthalpy 0.167246 Eh
Thermal correction to Gibbs Free Energy 0.119297 Eh
Sum of electronic and zero-point Energies -561.784284 Eh
Sum of electronic and thermal Energies -561.773513 Eh
Sum of electronic and thermal Enthalpies -561.772569 Eh
Sum of electronic and thermal Free Energies -561.820518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1459 -1.4479 0.0057 2.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1276 -50.8450 -53.4573 1.9567 -0.0193 0.0205

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